methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate

C26H31FN2O5S — CID 86713296

About methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate

methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate (PubChem CID 86713296) has the molecular formula C26H31FN2O5S and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate
• PubChem CID: 86713296
• Molecular Formula: C26H31FN2O5S
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.19
• IUPAC Name: methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate
• SMILES: CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OCC1CC21C
• InChI: InChI=1S/C26H31FN2O5S/c1-5-29(6-2)13-7-8-17-14-19(27)9-12-22(17)35(31,32)28-21-11-10-20-24(23(21)25(30)33-4)34-16-18-15-26(18,20)3/h7-12,14,18,28H,5-6,13,15-16H2,1-4H3/b8-7-
• InChIKey: RAOLROPQCUDCGQ-FPLPWBNLSA-N
• XLogP: 4.44
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate?

The IUPAC name of methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate (CID 86713296) is methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate.

What is the SMILES notation for methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate?

The canonical SMILES for methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate is CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OCC1CC21C.

What is the InChIKey of methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate?

The InChIKey is RAOLROPQCUDCGQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C26H31FN2O5S/c1-5-29(6-2)13-7-8-17-14-19(27)9-12-22(17)35(31,32)28-21-11-10-20-24(23(21)25(30)33-4)34-16-18-15-26(18,20)3/h7-12,14,18,28H,5-6,13,15-16H2,1-4H3/b8-7-.

What are the key properties of methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate?

methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 86713296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).